Infrared multiple-photon dissociation spectroscopy of group II metal complexes with salicylate

dc.contributorWichita State University. Department of Chemistryen_US
dc.contributor.authorDain, Ryan P.en_US
dc.contributor.authorGresham, Garold L.en_US
dc.contributor.authorGroenewold, Gary S.en_US
dc.contributor.authorSteill, Jeffrey D.en_US
dc.contributor.authorOomens, Josen_US
dc.contributor.authorVan Stipdonk, Michael J.en_US
dc.descriptionClick on the DOI link below to access the article (may not be free).en_US
dc.description.abstractIon trap tandem mass spectrometry with collision-induced dissociation, and the combination of infrared multiple-photon dissociation (IRMPD) spectroscopy and density functional theory (DFT) calculations, were used to characterize singly charged, 1:1 complexes of Ca2+, Sr2+ and Ba2+ with salicylate. For each metal-salicylate complex, the CID pathways are: (a) elimination of CO2 and (b) formation of [MOH]+ where M = Ca2+, Sr2+ or Ba2+. DFT calculations predict three minima for the cation-salicylate complexes which differ in the mode of metal binding. In the first, the metal ion is coordinated by O atoms of the (neutral) phenol and carboxylate groups of salicylate. In the second, the cation is coordinated by phenoxide and (neutral) carboxylic acid groups. The third mode involves coordination by the carboxylate group alone. The infrared spectrum for the metal-salicylate complexes contains a number of absorptions between 1000 and 1650 cm–1, and the best correlation between theoretical and experimental spectra is found for the structure that features coordination of the metal ion by phenoxide and the carbonyl O of the carboxylic acid group, consistent with the calculated energies for the respective species. Copyright © 2011 John Wiley & Sons, Ltd.en_US
dc.identifier.citationRapid communications in mass spectrometry : RCM. 2011 Jul 15; 25(13): 1837-46.en_US
dc.publisherJohn Wiley and Sonsen_US
dc.relation.ispartofseriesRapid communications in mass spectrometry : RCMen_US
dc.relation.ispartofseriesRapid Commun. Mass Spectrom.en_US
dc.rights.holderCopyright © 2011 John Wiley & Sons, Ltd.en_US
dc.titleInfrared multiple-photon dissociation spectroscopy of group II metal complexes with salicylateen_US